GENERAL INFO

Title: 000090414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 6 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1614.81078934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
28.9232 3.8221 -1.3428 29.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
37.8068 -163.7755 -156.3038 20.2551 6.4492 -1.7570

JOB |

Energies

Energy Value Units
SCF Done: -1614.81076496 Eh
Zero-point correction 0.418067 Eh
Thermal correction to Energy 0.443950 Eh
Thermal correction to Enthalpy 0.444894 Eh
Thermal correction to Gibbs Free Energy 0.358721 Eh
Sum of electronic and zero-point Energies -1614.392698 Eh
Sum of electronic and thermal Energies -1614.366815 Eh
Sum of electronic and thermal Enthalpies -1614.365871 Eh
Sum of electronic and thermal Free Energies -1614.452044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.8317 -4.5915 0.9740 29.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
35.9402 -157.9342 -160.2040 16.6545 -16.5252 4.5674

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